2-[[4-(2-methylpropanoyl)cyclohexyl]methyl]cyclopentane-1,3-dione

C16H24O3 — CID 166559345

IUPAC2-[[4-(2-methylpropanoyl)cyclohexyl]methyl]cyclopentane-1,3-dione
SMILESCC(C)C(=O)C1CCC(CC2C(=O)CCC2=O)CC1
InChIInChI=1S/C16H24O3/c1-10(2)16(19)12-5-3-11(4-6-12)9-13-14(17)7-8-15(13)18/h10-13H,3-9H2,1-2H3
InChIKeyCQZXULJYCQNYKO-UHFFFAOYSA-N
MW264.36 g/mol
LogP2.96
Rot. Bonds4

About 2-[[4-(2-methylpropanoyl)cyclohexyl]methyl]cyclopentane-1,3-dione

2-[[4-(2-methylpropanoyl)cyclohexyl]methyl]cyclopentane-1,3-dione (PubChem CID 166559345) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is 2-[[4-(2-methylpropanoyl)cyclohexyl]methyl]cyclopentane-1,3-dione.

Molecular Properties

Compound Name2-[[4-(2-methylpropanoyl)cyclohexyl]methyl]cyclopentane-1,3-dione
PubChem CID166559345
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name2-[[4-(2-methylpropanoyl)cyclohexyl]methyl]cyclopentane-1,3-dione
SMILESCC(C)C(=O)C1CCC(CC2C(=O)CCC2=O)CC1
InChIInChI=1S/C16H24O3/c1-10(2)16(19)12-5-3-11(4-6-12)9-13-14(17)7-8-15(13)18/h10-13H,3-9H2,1-2H3
InChIKeyCQZXULJYCQNYKO-UHFFFAOYSA-N
XLogP2.96
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylpropanoyl)cyclohexyl]methyl]cyclopentane-1,3-dione?
The IUPAC name of 2-[[4-(2-methylpropanoyl)cyclohexyl]methyl]cyclopentane-1,3-dione (CID 166559345) is 2-[[4-(2-methylpropanoyl)cyclohexyl]methyl]cyclopentane-1,3-dione.
What is the SMILES notation for 2-[[4-(2-methylpropanoyl)cyclohexyl]methyl]cyclopentane-1,3-dione?
The canonical SMILES for 2-[[4-(2-methylpropanoyl)cyclohexyl]methyl]cyclopentane-1,3-dione is CC(C)C(=O)C1CCC(CC2C(=O)CCC2=O)CC1.
What is the InChIKey of 2-[[4-(2-methylpropanoyl)cyclohexyl]methyl]cyclopentane-1,3-dione?
The InChIKey is CQZXULJYCQNYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-10(2)16(19)12-5-3-11(4-6-12)9-13-14(17)7-8-15(13)18/h10-13H,3-9H2,1-2H3.
What are the key properties of 2-[[4-(2-methylpropanoyl)cyclohexyl]methyl]cyclopentane-1,3-dione?
2-[[4-(2-methylpropanoyl)cyclohexyl]methyl]cyclopentane-1,3-dione has a molecular weight of 264.36 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylpropanoyl)cyclohexyl]methyl]cyclopentane-1,3-dione is sourced from PubChem (CID 166559345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).